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23-Single-Element-DNPs_RSCDD_2023-Os
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Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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2024-08-16T14:58:55
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MD_3410785766819930157739133
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2023-12-01T22:55:38
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CO_9372323461190592769960258
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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2024-08-16T14:59:05
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2023-12-01T22:55:38
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CO_9382244185666296683819080
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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MD_1213582242930949697188121
2024-08-16T15:17:21
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2023-12-01T22:55:38
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CO_9383219194253199220475619
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
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2024-08-16T14:45:54
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PO_4884848022625717099615444
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T825_0_mp-49_elastic_B222_dist03_6_2" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9396340163532357117287982
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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2023-12-01T17:56:11
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:26:32
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter0_T3300_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_0_16" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9417436401625323860212281
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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2023-12-01T17:56:11
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
A
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MD_1213582242930949697188121
2024-08-16T14:30:06
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T825_1_mp-8643_elastic_B222_dist03_9_10" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9421548599232733237625687
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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2023-12-01T17:56:11
[ [ 1, 1, 1 ] ]
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2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
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MD_1213582242930949697188121
2024-08-16T15:37:34
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_interTdB_19" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9454279344222257486282972
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:40:24
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_vacancies_Vac_0_18" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9465687718536020372270973
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os15
Os
A
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MD_1213582242930949697188121
2024-08-16T14:31:22
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PO_1009809961345458962740765
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter1_0_mp-49_vacancies_Vac_0_8" ]
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2023-12-01T22:55:38
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CO_9475161275284972422840609
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os31
Os
A
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MD_1213582242930949697188121
2024-08-16T14:26:43
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PO_2867239932053377567318243
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_vacancies_Vac_0_14" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9480279390348945274986351
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T14:40:29
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter0_T825_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_10_16" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9482750268275481590307167
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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2023-12-01T17:56:11
[ [ 1, 1, 1 ] ]
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2023
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
A
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2024-08-16T14:47:17
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null
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2023-12-01T22:55:38
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23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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2024-08-16T14:49:00
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null
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2023-12-01T22:55:38
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CO_9532310810326902754310427
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
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MD_1213582242930949697188121
2024-08-16T14:30:09
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter1_0_mp-49_interstitials_HCP2_dbP_8", "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_dbP_18", "Os_iter_all_Os_iter2_0_mp-49_interstitials_HCP2_dbP_2", "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_dbP_13" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9532602722482627961475392
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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CO_9532602722482627961475392
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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2023-12-01T22:55:38
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CO_9532602722482627961475392
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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2024-08-16T14:50:16
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MD_3410785766819930157739133
null
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2023-12-01T22:55:38
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CO_9536963616203779373253989
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
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MD_1213582242930949697188121
2024-08-16T14:33:57
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T3300_0_mp-49_interstitials_HCP2_interOhB_3" ]
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2023-12-01T22:55:38
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CO_9541606829639061178343060
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os8
Os
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MD_1213582242930949697188121
2024-08-16T15:39:29
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MD_4076060147778651875063260
null
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2023-12-01T22:55:38
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CO_9544282990543574584306715
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
A
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MD_1213582242930949697188121
2024-08-16T14:45:07
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PO_9560282896663551149278704
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter2_0_mp-49_elastic_B222_dist03_8_6" ]
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2023-12-01T22:55:38
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CO_9549067428062723080464046
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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2023-12-01T17:56:11
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
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MD_1213582242930949697188121
2024-08-16T14:46:09
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null
[ "Os_iter_all_Os_iter3_0_mp-49_elastic_B222_dist03_5_3300_1" ]
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2023-12-01T22:55:38
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CO_9561542386099638241664248
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:37:19
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MD_1086845055867124744315202
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2023-12-01T22:55:38
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CO_9623071599154555150244413
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
A
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MD_1213582242930949697188121
2024-08-16T15:05:59
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T825_0_mp-49_interstitials_HCP2_crowdionP_18" ]
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2023-12-01T22:55:38
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CO_9631217116996060293866896
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
A
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MD_1213582242930949697188121
2024-08-16T14:31:12
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PO_1269286575492278465287747
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T3300_0_mp-49_elastic_B222_dist03_2_2" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9634413422610904112843568
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:40:22
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PO_8094223150371972365849702
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T825_1_mp-8643_elastic_B222_dist03_1_2" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9640081069237778405498812
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
A
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23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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2024-08-16T14:35:35
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2023-12-01T22:55:38
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CO_9660302414976428178266599
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_3410785766819930157739133
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[ "Os_iter_all_Os_iter0_T3300_0_mp-49_elastic_B222_dist03_0_12" ]
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2023-12-01T22:55:38
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CO_9684265736866194859520261
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
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2023-12-01T22:55:38
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CO_9707381733752846404971781
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
2024-08-16T14:40:51
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MD_3410785766819930157739133
null
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2023-12-01T22:55:38
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CO_9718380066017393093140059
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
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MD_1213582242930949697188121
2024-08-16T14:54:43
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[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9737770789861421245362058
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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MD_1213582242930949697188121
2024-08-16T15:18:17
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MD_1128333416791028182801865
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[ "Os_iter_all_Os_iter0_T3300_1_mp-8643_elastic_B222_dist03_9_17" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9743684456877209477724084
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
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MD_1213582242930949697188121
2024-08-16T14:48:02
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[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9753237361594175551689498
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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Os
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MD_1213582242930949697188121
2024-08-16T14:27:29
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PO_1229249995478641582519771
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter2_0_mp-49_interstitials_HCP2_crowdionP_3" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9773400176041232361939635
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:50:50
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PO_8854165238830124621920139
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter2_1_mp-8643_elastic_B222_dist03_8_0" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9785272125913177872665784
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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2023-12-01T17:56:11
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
A
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MD_1213582242930949697188121
2024-08-16T15:17:26
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2023-12-01T22:55:38
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CO_9794573171974743153381568
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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Os
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MD_1213582242930949697188121
2024-08-16T14:45:43
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T3300_0_mp-49_elastic_B222_dist03_5_2" ]
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2023-12-01T22:55:38
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CO_9802900291478286858725049
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T15:16:25
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T825_1_mp-8643_elastic_B222_dist03_2_3" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9817232355550393089263712
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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2024-08-16T15:41:32
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MD_8059406656008618914882983
null
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2023-12-01T22:55:38
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CO_9824014274329226930655055
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
2024-08-16T14:27:56
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter2_0_mp-49_interstitials_HCP2_dbB_0" ]
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2023-12-01T22:55:38
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CO_9831009639139820659948736
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
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MD_1213582242930949697188121
2024-08-16T15:38:06
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T3300_0_mp-49_elastic_B222_dist03_10_2" ]
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2023-12-01T22:55:38
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CO_9856740322740356823247291
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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2024-08-16T15:13:13
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[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9859043068980944783753961
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:59:13
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[ "Os_iter_all_Os_iter3_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_5_825_1" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9864341468284220951126685
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
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23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:40:12
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2023-12-01T22:55:38
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CO_9869085078025930659765679
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9871014888182439518883834
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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2023-12-01T22:55:38
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CO_9875228767539118129575685
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os17
Os
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MD_1213582242930949697188121
2024-08-16T15:08:27
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MD_3410785766819930157739133
null
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[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9891915640732649767495278
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:31:44
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter1_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_6_8" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9909013763154066846106264
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
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MD_1213582242930949697188121
2024-08-16T15:22:33
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter0_T825_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_4_5" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9910701849066154709194120
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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2023-12-01T22:55:38
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23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T15:39:23
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null
[ "Os_iter_all_Os_iter0_T825_0_mp-49_elastic_B222_dist03_6_14" ]
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2023-12-01T22:55:38
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CO_9919436079439583204223514
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
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[ "Os_iter_all_Os_iter0_T3300_3_5FQY1cKaxcYqrPYN2iyvrtKPlGeh_elastic_B222_dist03_10_15" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9940381253153240886411471
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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DS_098x6q7kbeat_0
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MD_1213582242930949697188121
2024-08-16T14:51:58
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MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter0_T825_1_mp-8643_elastic_B222_dist03_7_4" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9945064545755189473393930
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
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MD_1213582242930949697188121
2024-08-16T14:35:39
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MD_1303044916320138948604021
null
[ "Os_iter_all_Os_iter3_1_mp-8643_elastic_B222_dist03_11_825_0" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9946007133594702203929221
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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2023-12-01T17:56:11
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T14:52:51
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter0_T825_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_0_10" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9948780153260417119532679
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
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MD_1213582242930949697188121
2024-08-16T14:34:13
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PO_9933501372871947947791312
{"materials-project-id": "mp-8643", "hash": "1128333416791028182801865069200427139300450021725105332188854259916791510835379177362950532556344828249950796760259977283249586702380288540112988627786633", "id": "MD_1128333416791028182801865"}
MD_1128333416791028182801865
null
[ "Os_iter_all_Os_iter1_1_mp-8643_elastic_B222_dist03_5_9" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9957103802970140852511206
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
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2023-12-01T17:56:11
[ [ 1, 1, 1 ] ]
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2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os16
Os
A
[ 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76, 76 ]
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MD_1213582242930949697188121
2024-08-16T14:51:39
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PO_5216072803154002326585428
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MD_3410785766819930157739133
null
[ "Os_iter_all_Os_iter0_T3300_0_mp-49_elastic_B222_dist03_2_8" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9958077424568128182260928
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Os" ]
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2023-12-01T17:56:11
[ [ 1, 1, 1 ] ]
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2023
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GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0
Os32
Os
A
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VASP
DFT-PBE
null
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null
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{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
MD_1213582242930949697188121
2024-08-16T14:32:30
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PO_2492851504661372197882984
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MD_1086845055867124744315202
null
[ "Os_iter_all_Os_iter1_4_w3arElPCdTvj6s3-QgGt6YXTAhGK_elastic_B222_dist03_10_3" ]
[ "DS_098x6q7kbeat_0" ]
2023-12-01T22:55:38
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CO_9978339975630677990944818
23-Single-Element-DNPs_RSCDD_2023-Os
[ "Christopher M. Andolina", "Wissam A. Saidi" ]
Configurations of Os from Andolina & Saidi, 2023. One of 23 minimalist, curated sets of DFT-calculated properties for individual elements for the purpose of providing input to machine learning of deep neural network potentials (DNPs). Each element set contains on average ~4000 structures with 27 atoms per structure. Configuration metadata includes Materials Project ID where available, as well as temperatures at which MD trajectories were calculated.These temperatures correspond to the melting temperature (MT) and 0.25*MT for elements with MT < 2000K, and MT, 0.6*MT and 0.25*MT for elements with MT > 2000K.
[ "Os" ]
1
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16,885.52072
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2023-12-01T17:56:11
[ [ 1, 1, 1 ] ]
[ 3 ]
2023
[ 1 ]
GPL-3.0-only
{'source-publication': 'https://doi.org/10.1039/D3DD00046J', 'source-data': 'https://github.com/saidigroup/23-Single-Element-DNPs', 'other': None}
10.60732/1ec0df98
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DS_098x6q7kbeat_0
23-Single-Element-DNPs_RSCDD_2023-Os__Andolina-Saidi__DS_098x6q7kbeat_0